[Pw_forum] Hg pseudopotential Conversion problem

[joaquin peralta]

Thank you.

I check again the pseudopotential and this have additional lines from opium

http://www.sas.upenn.edu/rappegroup/htdocs/Research/PSP/hg.optgga1.fhi

I remove the last lines and then this worked, i will check with this other
one too,

http://charter.cnf.cornell.edu/psp_files/80-Hg.GGA.fhi

I try to check now how they are build in order to put the correct occupation
and wavefunction.

Thanks you very much again

Regards
Joaquín Peralta.


On Sat, Aug 14, 2010 at 5:12 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Aug 5, 2010, at 22:35 , joaquin peralta wrote:
>
> > read_fhi: error reading core charge
>
> have a look at upftools/fhi2upf.f90, line 163:
>
>   DO i=1,mesh
> ### the error occurs here:
>      READ(iunps,*,end=10, err=20) r, rho_atc_(i), drhoc, d2rhoc
> ###
>      IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN
>         WRITE(6,'("read_fhi: radial grid for core charge? stopping")')
>         STOP
>      ENDIF
>   ENDDO
>   nlcc_ = .true.
>   !     ----------------------------------------------------------
>   WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read'
>   !     ----------------------------------------------------------
>   RETURN
> 10 CONTINUE
>   !     ----------------------------------------------------------
>   WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read'
>   !     ----------------------------------------------------------
>   RETURN
>   !
> 20 WRITE(6,'("read_fhi: error reading core charge")')
>
> the format of the core charge is not what it is expected. If you know
> what
> the correct format is, please let us know.
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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>



-- 
----------------------------------------------------
Group of NanoMaterials
----------------------------------------------------
http://www.gnm.cl
----------------------------------------------------
Joaquín Andrés Peralta Camposano
----------------------------------------------------
http://zeth.ciencias.uchile.cl/~jperalta

In a world without frontiers,
who needs Gates and Win.
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